QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jerry on November 29, 2011, 01:56

Title: How to calculate the magnetic moment for a molecule or a bulk?
Post by: jerry on November 29, 2011, 01:56

Dear,

    I want to calculate the magnetic moment for a molecular structure and the unit cell of a bulk structure using ATK? Can you give me some references on this ?

    Best regards!

    Jerry

Title: Re: How to calculate the magnetic moment for a molecule or a bulk?
Post by: Anders Blom on November 29, 2011, 09:32

See http://quantumwise.com/publications/tutorials/mini-tutorials/141 for instance

Title: Re: How to calculate the magnetic moment for a molecule or a bulk?
Post by: jerry on November 29, 2011, 14:39

Thank you very much!

Title: Re: How to calculate the magnetic moment for a molecule or a bulk?
Post by: puspa raj adhikari on September 16, 2016, 08:00

i cant review this topic and i want to learn this.. plz hint me how to calculate magnetic moment for nanowire using vnl atk

Title: Re: How to calculate the magnetic moment for a molecule or a bulk?
Post by: Jess Wellendorff on September 16, 2016, 10:53

You may want to use Mulliken Population Analysis: http://docs.quantumwise.com/tutorials/fe_mgo_fe/fe_mgo_fe.html?highlight=mulliken#mulliken-population (http://docs.quantumwise.com/tutorials/fe_mgo_fe/fe_mgo_fe.html?highlight=mulliken#mulliken-population)